CID 157430752

C158H139B29F26O66S8-8 — CID 157430752

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)O/C=C/C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H23B4F3O9S.C22H17B4F3O9S.C18H15B4F3O9S.C18H13B4F3O9S.C17H20B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;2*23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;2*19-3-8-9(4-20)11(6-22)15(14(16(27)28)10(8)5-21)17(29)33-2-1-13(26)34-12(18(23,24)25)7-35(30,31)32;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);10-11,16H,1-9H2,(H,30,31)(H,34,35,36);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);1-2,12H,3-7H2,(H,27,28)(H,30,31,32);12H,3-7H2,(H,27,28)(H,30,31,32);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1-2,9,18H,3-5H2,(H,20,21,22)/p-8/b;;;;2-1+;;;
InChIKeyJJAYYFZRZBIOOP-YPJOPKGDSA-F
MW4157.82 g/mol
LogP4.81
Rot. Bonds80

About CID 157430752

CID 157430752 (PubChem CID 157430752) has the molecular formula C158H139B29F26O66S8-8 and a molecular weight of 4157.82 g/mol.

Molecular Properties

Compound NameCID 157430752
PubChem CID157430752
Molecular FormulaC158H139B29F26O66S8-8
Molecular Weight4157.82 g/mol
Exact Mass4160.76
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)O/C=C/C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H23B4F3O9S.C22H17B4F3O9S.C18H15B4F3O9S.C18H13B4F3O9S.C17H20B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;2*23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;2*19-3-8-9(4-20)11(6-22)15(14(16(27)28)10(8)5-21)17(29)33-2-1-13(26)34-12(18(23,24)25)7-35(30,31)32;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);10-11,16H,1-9H2,(H,30,31)(H,34,35,36);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);1-2,12H,3-7H2,(H,27,28)(H,30,31,32);12H,3-7H2,(H,27,28)(H,30,31,32);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1-2,9,18H,3-5H2,(H,20,21,22)/p-8/b;;;;2-1+;;;
InChIKeyJJAYYFZRZBIOOP-YPJOPKGDSA-F
XLogP4.81
TPSA1090.06 Ų
H-Bond Donors8
H-Bond Acceptors60
Rotatable Bonds80
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004157.82
LogP ≤ 54.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1060

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Frequently Asked Questions

What is the IUPAC name of CID 157430752?
The IUPAC name of CID 157430752 (CID 157430752) is not available.
What is the SMILES notation for CID 157430752?
The canonical SMILES for CID 157430752 is [B]Cc1c(C[B])c(C[B])c(C(=O)O/C=C/C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC#CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of CID 157430752?
The InChIKey is JJAYYFZRZBIOOP-YPJOPKGDSA-F. The full InChI is InChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H23B4F3O9S.C22H17B4F3O9S.C18H15B4F3O9S.C18H13B4F3O9S.C17H20B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;2*23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;2*19-3-8-9(4-20)11(6-22)15(14(16(27)28)10(8)5-21)17(29)33-2-1-13(26)34-12(18(23,24)25)7-35(30,31)32;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);10-11,16H,1-9H2,(H,30,31)(H,34,35,36);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);1-2,12H,3-7H2,(H,27,28)(H,30,31,32);12H,3-7H2,(H,27,28)(H,30,31,32);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1-2,9,18H,3-5H2,(H,20,21,22)/p-8/b;;;;2-1+;;;.
What are the key properties of CID 157430752?
CID 157430752 has a molecular weight of 4157.82 g/mol, XLogP of 4.81, 80 rotatable bonds, 8 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157430752 is sourced from PubChem (CID 157430752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).